VIRTUAL SCREENING OF DOPAMINE D2 RECEPTOR AGONISTS

Bùi Quốc Dũng

doi:10.34238/tnu-jst.11643

VIRTUAL SCREENING OF DOPAMINE D2 RECEPTOR AGONISTS

About this article

Received: 03/12/24 Revised: 10/06/25 Published: 11/06/25

Authors

Bui Quoc Dung , Buon Ma Thuot Medical University

Abstract

Dopamine agonists are commonly used in Parkinson's disease, treatment of depression, hyperprolactinemia and restless legs syndrome. This study aims to search for potential D2 dopamine agonists to find selective compounds and alleviate adverse drug reactions for use in the treatment of related diseases. The screening set includes the following subsets: ZINC set of 13,190,317 substances, Drugbank of 8,773 substances, TCM of 57,423 substances. Pharmacophore and BQSAR models have been built in advance. Absorption, distribution, metabolism, excretion (ADME) parameters are predicted with QikProp including QPlogPo/w, QPlogS, QPPCaco, QPlogBB, PHOA, #metab, QplogKhsa. The set is screened in the order of Lipinski's rule of five, pharmacophore, application domain and BQSAR, ADME, docking. The 50 screened candidates had docking scores lower than dopamine, ranging from -19.6 kJ/mol to -37.1 kJ/mol. Of these, 25 were from the Drugbank set, 15 from the ZINC set, and 10 from the TCM set. The lowest docking score of -37.1 kJ/mol was DB03777 (bisindolylmaleimid I). It was followed by DB07456 (-36.1 kJ/mol) and ZINC206231256 (-35.8 kJ/mol). Asp114 was the most important amino acid, binding to 39 of the 51 compounds.

Keywords

Agonists; Dopamine D2; Virtual screening; ADME; Drugbank

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DOI: https://doi.org/10.34238/tnu-jst.11643

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